2-(3-Bromophenyl)-5-butyl-1,3,4-oxadiazole
  • CAS Number 957065-94-0
  • Catalog Number io-406832
  • Molecular Weight 281.1500
  • SMILES CCCCC1=NN=C(O1)C2=CC(=CC=C2)Br
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1 2-(3-Bromophenyl)-5-butyl-1,3,4-oxadiazole
2 2-(3-Bromo-phenyl)-5-butyl-[1,3,4]oxadiazole
3 MFCD09878392
4 DTXSID60650328
5 AKOS015834596
Molecular Formula C12H13BrN2O
Canonical SMILES CCCCC1=NN=C(O1)C2=CC(=CC=C2)Br
Isomeric SMILES CCCCC1=NN=C(O1)C2=CC(=CC=C2)Br
Molecular Weight 281.1500
InChIKey CHTQDKHZZYNJKP-UHFFFAOYSA-N
InChI InChI=1S/C12H13BrN2O/c1-2-3-7-11-14-15-12(16-11)9-5-4-6-10(13)8-9/h4-6,8H,2-3,7H2,1H3
XLogP 3.8000
ExactMass 280.0211
MonoisotopicMass 280.0211
TPSA 38.9000
Complexity 215.0000
Charge 0.0000
HBondDonorCount 0
HBondAcceptorCount 3
RotatableBondCount 4
HeavyAtomCount 16
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 0
PatentFamilyCount 0
LiteratureCount 0